1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea

C30H34N8O4S2 — CID 46227606

About 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea

1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea (PubChem CID 46227606) has the molecular formula C30H34N8O4S2 and a molecular weight of 634.79 g/mol. Its IUPAC name is 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea.

Molecular Properties

• Compound Name: 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea
• PubChem CID: 46227606
• Molecular Formula: C30H34N8O4S2
• Molecular Weight: 634.79 g/mol
• Exact Mass: 634.21
• IUPAC Name: 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea
• SMILES: CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1
• InChI: InChI=1S/C30H34N8O4S2/c1-44(40,41)38-13-11-36(12-14-38)19-25-15-26-27(43-25)29(37-17-23-8-9-24(18-37)42-23)35-28(34-26)20-4-6-21(7-5-20)32-30(39)33-22-3-2-10-31-16-22/h2-7,10,15-16,23-24H,8-9,11-14,17-19H2,1H3,(H2,32,33,39)
• InChIKey: MDAFZGAXBHQRNG-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 132.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.79
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea?

The IUPAC name of 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea (CID 46227606) is 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea.

What is the SMILES notation for 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea?

The canonical SMILES for 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea is CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1.

What is the InChIKey of 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea?

The InChIKey is MDAFZGAXBHQRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O4S2/c1-44(40,41)38-13-11-36(12-14-38)19-25-15-26-27(43-25)29(37-17-23-8-9-24(18-37)42-23)35-28(34-26)20-4-6-21(7-5-20)32-30(39)33-22-3-2-10-31-16-22/h2-7,10,15-16,23-24H,8-9,11-14,17-19H2,1H3,(H2,32,33,39).

What are the key properties of 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea?

1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea has a molecular weight of 634.79 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 46227606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).